MMsINC Database Search


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MMsINC code: MMs01058387

Type: Neutral
Formula: C₁₇H₁₉N₅O₂

SMILES:

O(C)c1ccc(OC)cc1Nc1ncnc2n3CCCCc3nc12

InChI:

InChI=1/C17H19N5O2/c1-23-11-6-7-13(24-2)12(9-11)20-16-15-17(19-10-18-16)22-8-4-3-5-14(22)21-15/h6-7,9-10H,3-5,8H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.245 kcal/mol

Physical Properties
Molecular Weight: 325.372 g/mol	logS: -3.81752	SlogP: 3.18977	Reactive groups: 0

Topological Properties
Globularity: 0.0259501	Sterimol/B1: 2.53921	Sterimol/B2: 2.68232	Sterimol/B3: 3.45751
Sterimol/B4: 8.79733	Sterimol/L: 16.2828

Surface and Volume Properties
Accessible surface: 574.439	Positive charged surface: 476.095	Negative charged surface: 98.3439	Volume: 306.375
Hydrophobic surface: 471.204	Hydrophilic surface: 103.235

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.